PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

leucine   1249 Leucine

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    #  Species Formula
  1239 tert-Pentyl nitriteC5H11NO2
  1240 ValineC5H11NO2
  1241 1,1-Dimethoxy-trimethylamineC5H13NO2
  1242 NiacinC6H5NO2
  1243 NitrobenzeneC6H5NO2
  1244 ortho Nitroso-phenolC6H5NO2
  1245 Ethyl 2-cyanopropionateC6H9NO2
  1246 Ethyl N,N-dimethylglycinateC6H13NO2
  1247 Hexanoic acid, 6-amino-C6H13NO2
  1248 IsoleucineC6H13NO2
  1249 Leucine C6H13NO2
  1250 Methyl N,N-dimethylalaninateC6H13NO2
  1251 N,N-Dimethylacetamide dimethyl acetalC6H15NO2
  1252 m-Aminobenzoic acidC7H7NO2
  1253 o-Aminobenzoic acidC7H7NO2
  1254 p-Aminobenzoic acidC7H7NO2
  1255 p-NitrotolueneC7H7NO2
  1256 PhenylnitromethaneC7H7NO2
  1257 Salicylaldoxime (Geo)C7H7NO2
  1258 Methyl N,N-,a,a-tetramethylglycinateC7H15NO2
  1259 2,6-DimethylnitrobenzeneC8H9NO2


ΔHf: -113.1 kcal/mol,     REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
  
 PM7
Leucine
 HR=PW91D H=-113.1
  H     0.10180824 +1  -0.03994155 +1  -0.15305690 +1
  N     1.10999921 +1  -0.00573228 +1  -0.17464587 +1
  C     1.61721105 +1   1.36848499 +1  -0.10534170 +1
  C     1.05621546 +1   2.30066348 +1  -1.17531083 +1
  O     1.10075071 +1   3.49983796 +1  -1.21166092 +1
  C     3.15227255 +1   1.39357553 +1  -0.24949493 +1
  C     3.84181821 +1   0.79034013 +1   0.98996004 +1
  C     5.30646924 +1   0.48115146 +1   0.65621184 +1
  C     3.76804889 +1   1.75276225 +1   2.18006866 +1
  H     1.43003383 +1  -0.48975097 +1  -1.00040258 +1
  H     3.50175996 +1   2.43393474 +1  -0.40328915 +1
  H     3.32052032 +1  -0.16342989 +1   1.25904385 +1
  H     5.82969966 +1   0.06146742 +1   1.52215488 +1
  H     5.38580430 +1  -0.24899357 +1  -0.15598091 +1
  H     5.84920249 +1   1.38228954 +1   0.35221622 +1
  H     4.28801910 +1   1.34203252 +1   3.05211234 +1
  H     4.22854007 +1   2.71910062 +1   1.94746302 +1
  H     2.73258092 +1   1.94259841 +1   2.48259883 +1
  H     3.45461590 +1   0.83269009 +1  -1.15484615 +1
  H     1.32153833 +1   1.79350637 +1   0.89747634 +1
  O     0.45200962 +1   1.59613402 +1  -2.16775779 +1
  H     0.08934820 +1   2.16125334 +1  -2.89321648 +1